| Description |
1 online resource (372 p.) |
| Contents |
Cover -- Half Title -- Title Page -- Copyright Page -- Table of Contents -- Preface -- Chapter 1: Introduction -- 1.1: How to read and use the book? -- 1.2: What do we need to run a program? -- 1.3: What we get, and what we do not get? -- 1.4: Organization of the book -- Chapter 2: Software Installation -- 2.1: Preparing the operating systems -- 2.1.1: Ubuntu Linux -- 2.1.2: Windows -- 2.1.3: macOS Catalina -- 2.2: Installation of Quantum ESPRESSO and its supporting software -- 2.3: VirtualBox approach -- 2.4: Processing input and output files |
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2.4.1: Basic execution of Quantum ESPRESSO commands -- 2.4.2: Choice of plotting software -- 2.4.3: Obtaining example files for hands-on tutorials -- Chapter 3: Hands-On Tutorials of Quantum Espresso -- 3.1: Basic parameters -- 3.1.1: Total energy and self-consistent field calculations -- 3.1.2: Plane-wave cut-off energy -- 3.1.3: k-points for Brillouin-zone integration -- 3.1.4: Optimizing atomic positions -- 3.1.5: Optimizing unit cell -- 3.1.6: Selecting pseudopotential -- 3.1.7: Selecting smearing function and energy -- 3.2: Electronic properties -- 3.2.1: Charge density |
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3.2.2: Electronic energy dispersion -- 3.2.3: Electronic density of states -- 3.2.4: Partial density of states -- 3.3: Lattice oscillations -- 3.3.1: Phonon dispersion -- 3.3.2: Phonon density of states -- 3.3.3: Electron-phonon interaction -- 3.3.4: Eliashberg spectral function -- 3.4: Optical properties -- 3.4.1: Dielectric function and absorption spectra -- 3.4.2: Joint density of states -- 3.4.3: Non-resonant Raman spectra -- 3.5: Subjects for two-dimensional materials -- 3.5.1: Spin-orbit coupling -- 3.5.2: Van der Waals interaction -- 3.5.3: External electric field |
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3.6: Maximally-localized Wannier functions -- 3.6.1: Wannier functions, energy dispersion, andtight-binding parameters -- 3.6.2: Wannier interpolation for hybrid functional -- Chapter 4: Density-Functional Theory -- 4.1: "Black box" Quantum ESPRESSO -- 4.2: The Schrödinger equation -- 4.3: Systems of non-interacting electrons -- 4.4: Hartree potential -- 4.5: Self-consistent field -- 4.6: Exchange potential -- 4.7: Correlation potential -- 4.8: Early DFT for free-electron gas -- 4.9: Thomas-Fermi-Dirac theory -- 4.10: DFT: Hohenberg-Kohn-Sham -- 4.10.1: Hohenberg-Kohn theorem |
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4.10.2: Kohn-Sham equation -- 4.10.3: Relationship between Kohn-Sham energy and totalenergy -- 4.11: Exchange-correlation functional -- 4.11.1: Local-density approximation -- 4.11.2: Generalized gradient approximation -- 4.11.3: Hybrid functionals -- 4.12: Total energy calculation -- 4.12.1: Hartree contribution -- 4.12.2: Exchange-correlation contribution -- 4.12.3: One-electron contribution and pseudopotential -- 4.12.4: The Ewald contribution -- 4.13: Ionic forces -- 4.14: A simple DFT-LDA program for an atom -- 4.14.1: Radial Schrödinger equation -- 4.14.2: The Poisson equation |
| Summary |
This book is a hands-on tutorial for using Quantum ESPRESSO, which is an open software of first-principles calculation for the electronic structure of materials. When we design a new material, the electronic-structure calculation is essential to discuss the origin of the physical properties of the material. Nowadays, many researchers can run Quantum ESPRESSO on personal computers without paying any cost of the software. The book covers one-by-one the basic concepts for learning solid-state physics, including: geometry optimization, energy band dispersion, phonons, superconductivity, optical properties, and many others. It describes how to install, run, and understand the results of Quantum ESPRESSO. The book also covers some fundamental aspects of density-functional theory and solid-state physics |
| Notes |
4.14.3: DFT-LDA for helium |
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Nguyen Tuan Hung is an assistant professor at the Frontier Research Institute for Interdisciplinary Sciences, Tohoku University, Japan. He received a PhD through the Joint Program for Leading Graduate Schools of Tohoku University in March 2019, with a shortened period. He has been conferred the title of Tohoku University Prominent Research Fellow in 2021. Ahmad R. T. Nugraha is a researcher at the Research Center for Quantum Physics, National Research and Innovation Agency, Indonesia. He earned his MSc and DSc in physics from Tohoku University in 2010 and 2013, respectively. After being an assistant professor at Tohoku University, he moved permanently to Indonesia in 2019. He was awarded the LIPI Young Scientist Award, Indonesia, in 2019. Riichiro Saito is a professor at the Department of Physics, Tohoku University. He received his PhD from the University of Tokyo in 1985. He became a research associate at the University of Tokyo in 1985, an associate professor at the University of Electro-Communications in 1990, and a professor at Tohoku University in 2003. He was awarded the 18th Leo Esaki Prize, Japan, in 2021 |
| Subject |
Solid state physics.
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Solid state physics -- Computer programs
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SCIENCE / Physics
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Solid state physics.
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| Form |
Electronic book
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| Author |
Nugraha, Ahmad R. T
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Saitō, Riichirō.
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| ISBN |
9781000589795 |
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100058979X |
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9781003290964 |
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1003290965 |
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9781000589764 |
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1000589765 |
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